N-[2-fluoro-4-(1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)phenyl]methanesulfonamide;dihydrochloride

C14H20Cl2FN3O3S — CID 69321143

IUPACN-[2-fluoro-4-(1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)phenyl]methanesulfonamide;dihydrochloride
SMILESCS(=O)(=O)Nc1ccc(C2=NOC3(CCNCC3)C2)cc1F.Cl.Cl
InChIInChI=1S/C14H18FN3O3S.2ClH/c1-22(19,20)18-12-3-2-10(8-11(12)15)13-9-14(21-17-13)4-6-16-7-5-14;;/h2-3,8,16,18H,4-7,9H2,1H3;2*1H
InChIKeyKVECEXXQLILHOX-UHFFFAOYSA-N
MW400.30 g/mol
LogP2.29
Rot. Bonds3

About N-[2-fluoro-4-(1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)phenyl]methanesulfonamide;dihydrochloride

N-[2-fluoro-4-(1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)phenyl]methanesulfonamide;dihydrochloride (PubChem CID 69321143) has the molecular formula C14H20Cl2FN3O3S and a molecular weight of 400.30 g/mol. Its IUPAC name is N-[2-fluoro-4-(1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)phenyl]methanesulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-fluoro-4-(1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)phenyl]methanesulfonamide;dihydrochloride
PubChem CID69321143
Molecular FormulaC14H20Cl2FN3O3S
Molecular Weight400.30 g/mol
Exact Mass399.06
IUPAC NameN-[2-fluoro-4-(1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)phenyl]methanesulfonamide;dihydrochloride
SMILESCS(=O)(=O)Nc1ccc(C2=NOC3(CCNCC3)C2)cc1F.Cl.Cl
InChIInChI=1S/C14H18FN3O3S.2ClH/c1-22(19,20)18-12-3-2-10(8-11(12)15)13-9-14(21-17-13)4-6-16-7-5-14;;/h2-3,8,16,18H,4-7,9H2,1H3;2*1H
InChIKeyKVECEXXQLILHOX-UHFFFAOYSA-N
XLogP2.29
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)phenyl]methanesulfonamide;dihydrochloride?
The IUPAC name of N-[2-fluoro-4-(1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)phenyl]methanesulfonamide;dihydrochloride (CID 69321143) is N-[2-fluoro-4-(1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)phenyl]methanesulfonamide;dihydrochloride.
What is the SMILES notation for N-[2-fluoro-4-(1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)phenyl]methanesulfonamide;dihydrochloride?
The canonical SMILES for N-[2-fluoro-4-(1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)phenyl]methanesulfonamide;dihydrochloride is CS(=O)(=O)Nc1ccc(C2=NOC3(CCNCC3)C2)cc1F.Cl.Cl.
What is the InChIKey of N-[2-fluoro-4-(1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)phenyl]methanesulfonamide;dihydrochloride?
The InChIKey is KVECEXXQLILHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3S.2ClH/c1-22(19,20)18-12-3-2-10(8-11(12)15)13-9-14(21-17-13)4-6-16-7-5-14;;/h2-3,8,16,18H,4-7,9H2,1H3;2*1H.
What are the key properties of N-[2-fluoro-4-(1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)phenyl]methanesulfonamide;dihydrochloride?
N-[2-fluoro-4-(1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)phenyl]methanesulfonamide;dihydrochloride has a molecular weight of 400.30 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-(1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)phenyl]methanesulfonamide;dihydrochloride is sourced from PubChem (CID 69321143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).